Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21821
- Core Entity Id
- 27441
- Source Entity Count
- 1
- Preferred Name
- Hydroxytriacetoxytaxadiene
- Name En
- Pubchem Id
- 5318365
- Smiles Canonical
- CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)O)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C26H38O7
- Molecular Weight
- 462.5830
- Inchikey
- MKUADAFIGXOLFX-KQACMTORSA-N
- Inchi
- InChI=1S/C26H38O7/c1-13-19-11-18-12-21(31-15(3)27)14(2)22(25(18,6)7)23(32-16(4)28)24(33-17(5)29)26(19,8)10-9-20(13)30/h18-21,23-24,30H,1,9-12H2,2-8H3/t18?,19-,20+,21+,23-,24+,26-/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)O)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8812
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydroxytriacetoxytaxadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroxytriacetoxytaxadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxytriacetoxytaxadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
美丽红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI LI HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Maire Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
美丽红豆杉MEI LI HONG DOU SHANMaire Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029769
Npass
NPC311258
Tcmid
10779
Pub Chem
5318365
Tcmbank
TCMBANKIN038942
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H38O7/c1-13-19-11-18-12-21(31-15(3)27)14(2)22(25(18,6)7)23(32-16(4)28)24(33-17(5)29)26(19,8)10-9-20(13)30/h18-21,23-24,30H,1,9-12H2,2-8H3/t18?,19-,20+,21+,23-,24+,26-/m1/s1
Mol Wt
462.5830000000003
Mol Log P
3.881200000000003
In Ch Ikey
MKUADAFIGXOLFX-KQACMTORSA-N
Tcm Name
美丽红豆杉
Tcm Name2
MEI LI HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/10780.mol2
Reference
662
Num Hdonors
1
Tcm Name En
Maire Yew
Drug Likeness
0.386
Num Hacceptors
7
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)O)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)O)C)OC(=O)C)OC(=O)C
Molecular Formula
C26H38O7
Num Rotatable Bonds
3